2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine

C64H40F4N2S2 — CID 163701343

About 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine

2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine (PubChem CID 163701343) has the molecular formula C64H40F4N2S2 and a molecular weight of 977.16 g/mol. Its IUPAC name is 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine
• PubChem CID: 163701343
• Molecular Formula: C64H40F4N2S2
• Molecular Weight: 977.16 g/mol
• Exact Mass: 976.26
• IUPAC Name: 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine
• SMILES: CC1(C)c2ccccc2C2(c3cc(N(c4cc(F)cc(F)c4)c4cccc5c4sc4ccccc45)ccc3-c3ccc(N(c4cc(F)cc(F)c4)c4cccc5c4sc4ccccc45)cc32)c2ccccc21
• InChI: InChI=1S/C64H40F4N2S2/c1-63(2)51-17-5-7-19-53(51)64(54-20-8-6-18-52(54)63)55-35-41(69(43-31-37(65)29-38(66)32-43)57-21-11-15-49-47-13-3-9-23-59(47)71-61(49)57)25-27-45(55)46-28-26-42(36-56(46)64)70(44-33-39(67)30-40(68)34-44)58-22-12-16-50-48-14-4-10-24-60(48)72-62(50)58/h3-36H,1-2H3
• InChIKey: KBGORCUPDFBBIZ-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.16
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine?

The IUPAC name of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine (CID 163701343) is 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine.

What is the SMILES notation for 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine?

The canonical SMILES for 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine is CC1(C)c2ccccc2C2(c3cc(N(c4cc(F)cc(F)c4)c4cccc5c4sc4ccccc45)ccc3-c3ccc(N(c4cc(F)cc(F)c4)c4cccc5c4sc4ccccc45)cc32)c2ccccc21.

What is the InChIKey of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine?

The InChIKey is KBGORCUPDFBBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40F4N2S2/c1-63(2)51-17-5-7-19-53(51)64(54-20-8-6-18-52(54)63)55-35-41(69(43-31-37(65)29-38(66)32-43)57-21-11-15-49-47-13-3-9-23-59(47)71-61(49)57)25-27-45(55)46-28-26-42(36-56(46)64)70(44-33-39(67)30-40(68)34-44)58-22-12-16-50-48-14-4-10-24-60(48)72-62(50)58/h3-36H,1-2H3.

What are the key properties of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine?

2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine has a molecular weight of 977.16 g/mol, XLogP of 18.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-bis(3,5-difluorophenyl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2',7'-diamine is sourced from PubChem (CID 163701343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).